GENERAL INFO

Title: 000007706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.049470658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9834 -1.8010 -1.0388 2.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2231 -61.9817 -69.6299 -6.8329 -2.0975 -1.2208

JOB |

Energies

Energy Value Units
SCF Done: -809.049473179 Eh
Zero-point correction 0.173638 Eh
Thermal correction to Energy 0.183375 Eh
Thermal correction to Enthalpy 0.184319 Eh
Thermal correction to Gibbs Free Energy 0.136050 Eh
Sum of electronic and zero-point Energies -808.875835 Eh
Sum of electronic and thermal Energies -808.866099 Eh
Sum of electronic and thermal Enthalpies -808.865154 Eh
Sum of electronic and thermal Free Energies -808.913423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1195 -1.7170 1.0433 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8098 -60.9673 -69.5095 5.1112 -1.5762 0.6870

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